通过 DFT、分子对接和分子动力学方法比较美托洛尔的生物工程和光电特性

IF 1.4 4区 物理与天体物理 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY
AIP Advances Pub Date : 2024-09-03 DOI:10.1063/5.0215159
S. R. Seyyedi Birjand, R. Sabbaghzadeh, Maliheh Azadparvar, H. A. Rahnamaye Aliabad
{"title":"通过 DFT、分子对接和分子动力学方法比较美托洛尔的生物工程和光电特性","authors":"S. R. Seyyedi Birjand, R. Sabbaghzadeh, Maliheh Azadparvar, H. A. Rahnamaye Aliabad","doi":"10.1063/5.0215159","DOIUrl":null,"url":null,"abstract":"The biophysical properties of metoprolol are investigated by the full potential-linearized augmented plane wave method and molecular docking and molecular dynamic approaches. The exchange–correlation potentials are calculated by the Perdew–Burke–Ernzerhof generalized gradient approximation as implemented in the WIEN2k package. The electronic results show the insulator nature of metoprolol with the indirect bandgap of 3.74 eV between HOMO and LUMO states. In the density of state spectra, the p state of O, C, and N elements confirm the stability of metoprolol. Metoprolol exhibits a metallic behavior in the z direction, while it has a dielectric behavior in the x and y directions. The static refractive indices are obtained 1.49, 1.53, and 1.63 in the x, y, and z directions, respectively. It was found that the maximum reflectivity occurs at the ultraviolet region in the z-direction. The calculated absorption spectra also confirm the other’s experimental results. The obtained results of molecular docking indicate the formation of hydrogen bonds between metoprolol and the beta-2 adrenergic receptors, and molecular dynamics showed a human beta-2 adrenoceptor either in its free state or in complex with a metoprolol molecule. The calculated binding energies of elements by molecular docking and the other biological properties of metoprolol by molecular dynamic are in close agreement with obtained Density Functional Theory (DFT) results for Pharmacia applications.","PeriodicalId":7619,"journal":{"name":"AIP Advances","volume":"3 1","pages":""},"PeriodicalIF":1.4000,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comparative bioengineering and optoelectronic properties of metoprolol by DFT, molecular docking, and molecular dynamic approaches\",\"authors\":\"S. R. Seyyedi Birjand, R. Sabbaghzadeh, Maliheh Azadparvar, H. A. Rahnamaye Aliabad\",\"doi\":\"10.1063/5.0215159\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The biophysical properties of metoprolol are investigated by the full potential-linearized augmented plane wave method and molecular docking and molecular dynamic approaches. The exchange–correlation potentials are calculated by the Perdew–Burke–Ernzerhof generalized gradient approximation as implemented in the WIEN2k package. The electronic results show the insulator nature of metoprolol with the indirect bandgap of 3.74 eV between HOMO and LUMO states. In the density of state spectra, the p state of O, C, and N elements confirm the stability of metoprolol. Metoprolol exhibits a metallic behavior in the z direction, while it has a dielectric behavior in the x and y directions. The static refractive indices are obtained 1.49, 1.53, and 1.63 in the x, y, and z directions, respectively. It was found that the maximum reflectivity occurs at the ultraviolet region in the z-direction. The calculated absorption spectra also confirm the other’s experimental results. The obtained results of molecular docking indicate the formation of hydrogen bonds between metoprolol and the beta-2 adrenergic receptors, and molecular dynamics showed a human beta-2 adrenoceptor either in its free state or in complex with a metoprolol molecule. The calculated binding energies of elements by molecular docking and the other biological properties of metoprolol by molecular dynamic are in close agreement with obtained Density Functional Theory (DFT) results for Pharmacia applications.\",\"PeriodicalId\":7619,\"journal\":{\"name\":\"AIP Advances\",\"volume\":\"3 1\",\"pages\":\"\"},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2024-09-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"AIP Advances\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0215159\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"AIP Advances","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1063/5.0215159","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

采用全电位线性化增强平面波法以及分子对接和分子动力学方法研究了美托洛尔的生物物理特性。交换相关电势是通过 WIEN2k 软件包中实现的 Perdew-Burke-Ernzerhof 广义梯度近似法计算得出的。电子结果显示美托洛尔具有绝缘体性质,其 HOMO 和 LUMO 态之间的间接带隙为 3.74 eV。在状态密度谱图中,O、C 和 N 元素的 p 态证实了美托洛尔的稳定性。美托洛尔在 z 方向上表现出金属特性,而在 x 和 y 方向上则表现出介电特性。在 x、y 和 z 方向上的静态折射率分别为 1.49、1.53 和 1.63。研究发现,最大反射率出现在 z 方向的紫外线区域。计算得出的吸收光谱也证实了其他实验结果。分子对接结果表明,美托洛尔与 beta-2 肾上腺素能受体之间形成了氢键,分子动力学结果显示,人 beta-2 肾上腺素受体处于自由状态或与美托洛尔分子复合。通过分子对接计算出的元素结合能以及通过分子动力学计算出的美托洛尔的其他生物特性与在药典应用中获得的密度泛函理论(DFT)结果非常吻合。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Comparative bioengineering and optoelectronic properties of metoprolol by DFT, molecular docking, and molecular dynamic approaches
The biophysical properties of metoprolol are investigated by the full potential-linearized augmented plane wave method and molecular docking and molecular dynamic approaches. The exchange–correlation potentials are calculated by the Perdew–Burke–Ernzerhof generalized gradient approximation as implemented in the WIEN2k package. The electronic results show the insulator nature of metoprolol with the indirect bandgap of 3.74 eV between HOMO and LUMO states. In the density of state spectra, the p state of O, C, and N elements confirm the stability of metoprolol. Metoprolol exhibits a metallic behavior in the z direction, while it has a dielectric behavior in the x and y directions. The static refractive indices are obtained 1.49, 1.53, and 1.63 in the x, y, and z directions, respectively. It was found that the maximum reflectivity occurs at the ultraviolet region in the z-direction. The calculated absorption spectra also confirm the other’s experimental results. The obtained results of molecular docking indicate the formation of hydrogen bonds between metoprolol and the beta-2 adrenergic receptors, and molecular dynamics showed a human beta-2 adrenoceptor either in its free state or in complex with a metoprolol molecule. The calculated binding energies of elements by molecular docking and the other biological properties of metoprolol by molecular dynamic are in close agreement with obtained Density Functional Theory (DFT) results for Pharmacia applications.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
AIP Advances
AIP Advances NANOSCIENCE & NANOTECHNOLOGY-MATERIALS SCIENCE, MULTIDISCIPLINARY
CiteScore
2.80
自引率
6.20%
发文量
1233
审稿时长
2-4 weeks
期刊介绍: AIP Advances is an open access journal publishing in all areas of physical sciences—applied, theoretical, and experimental. All published articles are freely available to read, download, and share. The journal prides itself on the belief that all good science is important and relevant. Our inclusive scope and publication standards make it an essential outlet for scientists in the physical sciences. AIP Advances is a community-based journal, with a fast production cycle. The quick publication process and open-access model allows us to quickly distribute new scientific concepts. Our Editors, assisted by peer review, determine whether a manuscript is technically correct and original. After publication, the readership evaluates whether a manuscript is timely, relevant, or significant.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信